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Information card for entry 4513450
Preview
| Coordinates | 4513450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H38 N12 O2 |
|---|---|
| Calculated formula | C46 H38 N12 O2 |
| SMILES | O=CN(C)C.O=CN(C)C.n1ccc(C2=C(C#N)C(C(=C(N2)c2ccncc2)C#N)c2ccc(C3C(=C(NC(=C3C#N)c3ccncc3)c3ccncc3)C#N)cc2)cc1 |
| Title of publication | Control of Assembly of Dihydropyridyl and Pyridyl Molecules via Directed Hydrogen Bonding. |
| Authors of publication | Lü, Jian; Han, Li-Wei; Alsmail, Nada H.; Blake, Alexander J.; Lewis, William; Cao, Rong; Schröder, Martin |
| Journal of publication | Crystal growth & design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 4219 - 4224 |
| a | 11.285 ± 0.002 Å |
| b | 32.787 ± 0.007 Å |
| c | 10.517 ± 0.002 Å |
| α | 90° |
| β | 98.979 ± 0.004° |
| γ | 90° |
| Cell volume | 3843.6 ± 1.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1276 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513450.cif |
| 170054 | 2015-11-06 | cif/ Updating files of 4513450, 4513451, 4513452, 4513453 Original log message: Adding full bibliography for 4513450--4513453.cif. |
4513450.cif |
| 154581 | 2015-09-05 | cif/ Updating files of 4513450, 4513451, 4513452, 4513453 Original log message: Adding full bibliography for 4513450--4513453.cif. |
4513450.cif |
| 152613 | 2015-07-30 | cif/ Adding structures of 4513450, 4513451, 4513452, 4513453 via cif-deposit CGI script. |
4513450.cif |
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